N5-benzyl-N6-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 686104
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12c(nc(c(n1)NCCCN1CCOCC1)NCc1ccccc1)non2
• Canonical SMILES: O1CCN(CC1)CCCNc1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C18H23N7O2/c1-2-5-14(6-3-1)13-20-16-15(21-17-18(22-16)24-27-23-17)19-7-4-8-25-9-11-26-12-10-25/h1-3,5-6H,4,7-13H2,(H,19,21,23)(H,20,22,24)
• InChIKey: ISKSKHFABODGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-benzyl-N6-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-benzyl-N6-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-benzyl-N'-[3-(4-morpholinyl)propyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.16258405
• LogD (pH = 7.4): 1.1361655
• Log P: 1.256981
• Molar Refractivity: 108.5528 cm^3
• Polarizability: 37.990154 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.829586
• H Acceptors: 8
• H Donor: 2

供应商提供(Chembridge)

• Log P: 4.5
• LOG S: -2.96
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 2